2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid

C12H21F2NO2S — CID 139341867

IUPAC2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(CSCC(=O)O)CC(F)(F)C1
InChIInChI=1S/C12H21F2NO2S/c1-11(2,3)15-5-9(4-12(13,14)8-15)6-18-7-10(16)17/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeySEQUWSKSXBDYAL-UHFFFAOYSA-N
MW281.37 g/mol
LogP2.56
Rot. Bonds4

About 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid

2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 139341867) has the molecular formula C12H21F2NO2S and a molecular weight of 281.37 g/mol. Its IUPAC name is 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
PubChem CID139341867
Molecular FormulaC12H21F2NO2S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(CSCC(=O)O)CC(F)(F)C1
InChIInChI=1S/C12H21F2NO2S/c1-11(2,3)15-5-9(4-12(13,14)8-15)6-18-7-10(16)17/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeySEQUWSKSXBDYAL-UHFFFAOYSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid (CID 139341867) is 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid is CC(C)(C)N1CC(CSCC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is SEQUWSKSXBDYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2S/c1-11(2,3)15-5-9(4-12(13,14)8-15)6-18-7-10(16)17/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid?
2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 281.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 139341867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).